Ligand profile

TFB

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_32152 — Quinoprotein glucose dehydrogenase

Via homolog PDB 1kb0 UniProt Q46444 Formula C₅H₈O₃
Mol. weight 116.12 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TFB
PDB
1kb0
UniProt (similar protein)
Q46444
Target protein
KP13_32152

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 116.12 Da
LogP (Crippen) 0.25
H-bond donors 1
H-bond acceptors 2
TPSA 46.53 Ų
Rotatable bonds 1
Aromatic rings 0 / 1
Heavy atoms 8
Fraction sp³ C 0.80
Formula C₅H₈O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 46.5
  • −1 ≤ LogP ≤ 5 0.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 116.1
  • LogP ≤ 5 0.25
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1C[C@H](OC1)C(=O)O
InChI 
InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1
InChIKey 
UJJLJRQIPMGXEZ-BYPYZUCNSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF13360

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_32152.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)